ATOMS |
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| ATOMS {KIND1} {KIND2} {KIND3}
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| Defines the atomic kinds involved in the bend.
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| This required keyword expects precisely 3 words |
KIND |
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| KIND HARMONIC
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| Define the kind of bend potential
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| This optional keyword expects a keyword. Default value: CHARMM
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| valid keywords: HARMONIC : Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2
CHARMM : Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2
AMBER : Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2
G87 : Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2
G96 : Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2
CUBIC : Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))
MIXED_BEND_STRETCH : Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+ KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)
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K |
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| K {real}
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| Defines the force constant of the potential
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| This required keyword expects a real. Default unit: [rad^-2hartree]. |
CB |
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| CB {real}
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| Defines the the cubic force constant of the bend
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| This optional keyword expects a real. Default unit: [rad^-1], default value: 0.0000000000000000E+00
rad^-1 |
R012 |
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| CB {real}
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| Mixed bend stretch parameter
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| This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00
bohr |
R032 |
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| CB {real}
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| Mixed bend stretch parameter
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| This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00
bohr |
KBS12 |
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| CB {real}
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| Mixed bend stretch parameter
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| This optional keyword expects a real. Default unit: [rad^-1bohr^-1hartree], default value: 0.0000000000000000E+00
rad^-1bohr^-1hartree |
KBS32 |
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| CB {real}
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| Mixed bend stretch parameter
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| This optional keyword expects a real. Default unit: [rad^-1bohr^-1hartree], default value: 0.0000000000000000E+00
rad^-1bohr^-1hartree |
KSS |
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| CB {real}
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| Mixed bend stretch parameter
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| This optional keyword expects a real. Default unit: [bohr^-2hartree], default value: 0.0000000000000000E+00
bohr^-2hartree |
THETA0 |
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| THETA0 {real}
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| Defines the equilibrium angle.
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| This required keyword expects a real. Default unit: [rad]. |